2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide

C31H29FN8O2S — CID 137038146

IUPAC2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
SMILESNS(=O)(=O)CCc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H29FN8O2S/c32-24-11-19(4-8-43(33,41)42)9-21(12-24)25-3-5-35-30-26(25)14-28(37-30)29-27-13-23(17-36-31(27)39-38-29)22-10-20(15-34-16-22)18-40-6-1-2-7-40/h3,5,9-17H,1-2,4,6-8,18H2,(H,35,37)(H2,33,41,42)(H,36,38,39)
InChIKeyOUBDTQVZLYMAOE-UHFFFAOYSA-N
MW596.69 g/mol
LogP4.80
Rot. Bonds8

About 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide

2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide (PubChem CID 137038146) has the molecular formula C31H29FN8O2S and a molecular weight of 596.69 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
PubChem CID137038146
Molecular FormulaC31H29FN8O2S
Molecular Weight596.69 g/mol
Exact Mass596.21
IUPAC Name2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide
SMILESNS(=O)(=O)CCc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1
InChIInChI=1S/C31H29FN8O2S/c32-24-11-19(4-8-43(33,41)42)9-21(12-24)25-3-5-35-30-26(25)14-28(37-30)29-27-13-23(17-36-31(27)39-38-29)22-10-20(15-34-16-22)18-40-6-1-2-7-40/h3,5,9-17H,1-2,4,6-8,18H2,(H,35,37)(H2,33,41,42)(H,36,38,39)
InChIKeyOUBDTQVZLYMAOE-UHFFFAOYSA-N
XLogP4.80
TPSA146.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.69
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
The IUPAC name of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide (CID 137038146) is 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
The canonical SMILES for 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide is NS(=O)(=O)CCc1cc(F)cc(-c2ccnc3[nH]c(-c4[nH]nc5ncc(-c6cncc(CN7CCCC7)c6)cc45)cc23)c1.
What is the InChIKey of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
The InChIKey is OUBDTQVZLYMAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN8O2S/c32-24-11-19(4-8-43(33,41)42)9-21(12-24)25-3-5-35-30-26(25)14-28(37-30)29-27-13-23(17-36-31(27)39-38-29)22-10-20(15-34-16-22)18-40-6-1-2-7-40/h3,5,9-17H,1-2,4,6-8,18H2,(H,35,37)(H2,33,41,42)(H,36,38,39).
What are the key properties of 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide?
2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide has a molecular weight of 596.69 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 137038146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).